Thermophysical properties of the Lennard-Jones fluid: Database and data assessment
Literature data on the thermophysical properties of the Lennard-Jones fluid, which were
sampled with molecular dynamics and Monte Carlo simulations, were reviewed and …
sampled with molecular dynamics and Monte Carlo simulations, were reviewed and …
Review and comparison of equations of state for the Lennard-Jones fluid
Abstract The Lennard-Jones (LJ) potential is widely used for describing simple fluids; it is
also a point of departure for develo** models of complex fluids. Thermodynamic …
also a point of departure for develo** models of complex fluids. Thermodynamic …
[HTML][HTML] A suite of tutorials for the WESTPA rare-events sampling software [Article v1. 0]
The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …
generating pathways and rate constants for rare events such as protein folding and protein …
Surface tension of the most popular models of water by using the test-area simulation method
We consider the calculation of the surface tension from simulations of several models of
water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new …
water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new …
Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface
A Ghoufi, P Malfreyt, DJ Tildesley - Chemical Society Reviews, 2016 - pubs.rsc.org
This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …
the calculation of the surface tension from the underlying intermolecular potential. We …
Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
A novel test-area (TA) technique for the direct simulation of the interfacial tension of systems
interacting through arbitrary intermolecular potentials is presented in this paper. The most …
interacting through arbitrary intermolecular potentials is presented in this paper. The most …
Coarse-grained residue-based models of disordered protein condensates: utility and limitations of simple charge pattern parameters
Biomolecular condensates undergirded by phase separations of proteins and nucleic acids
serve crucial biological functions. To gain physical insights into their genetic basis, we study …
serve crucial biological functions. To gain physical insights into their genetic basis, we study …
Recent advances in molecular simulations of ion solvation at liquid interfaces
TM Chang, LX Dang - Chemical Reviews, 2006 - ACS Publications
The solvation and adsorption of ions at the aqueous interfaces is an important process
encountered in numerous chemical and biological systems. 1r4 The influence of ions on the …
encountered in numerous chemical and biological systems. 1r4 The influence of ions on the …
Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties
Vapour–liquid equilibria of the Lennard–Jones potential, truncated and shifted at 2.5 σ, are
studied using molecular dynamics simulations, an attractive option for studying …
studied using molecular dynamics simulations, an attractive option for studying …
Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?
The last generation of four center non-polarizable models of water can be divided into two
groups: those reproducing the dielectric constant of water, as OPC, and those significantly …
groups: those reproducing the dielectric constant of water, as OPC, and those significantly …